LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes
fix             p all property/atom d_WEIGHT
fix             0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
compute         p all property/atom d_WEIGHT
variable        maximb equal f_0[1]
variable        iter   equal f_0[2]
variable        prev   equal f_0[3]
variable        final  equal f_0

#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix             1 all nve

#dump           id all atom 50 dump.melt
#dump           id all custom 50 dump.lammpstrj id type x y z c_p

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mp4 c_p type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red

thermo          50
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
Loop time of 2.06018 on 2 procs for 500 steps with 4000 atoms

Performance: 104845.132 tau/day, 242.697 timesteps/s, 970.788 katom-step/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2219     | 1.3634     | 1.505      |  12.1 | 66.18
Neigh   | 0.49695    | 0.4983     | 0.49965    |   0.2 | 24.19
Comm    | 0.041095   | 0.18389    | 0.32669    |  33.3 |  8.93
Output  | 0.00032321 | 0.00035487 | 0.00038653 |   0.0 |  0.02
Modify  | 0.0084967  | 0.0087312  | 0.0089658  |   0.3 |  0.42
Other   |            | 0.005469   |            |       |  0.27

Nlocal:           2000 ave        2056 max        1944 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        10457.5 ave       10508 max       10407 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298070 ave      333007 max      263132 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236      4738.2137    
       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637      4738.2137    
       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342      4738.2137    
       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108      4738.2137    
       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523      4738.2137    
       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991      4738.2137    
       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031      4738.2137    
       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871      4738.2137    
       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417      4738.2137    
      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
Loop time of 2.04735 on 2 procs for 500 steps with 4000 atoms

Performance: 105502.372 tau/day, 244.218 timesteps/s, 976.874 katom-step/s
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2217     | 1.3603     | 1.4989     |  11.9 | 66.44
Neigh   | 0.49705    | 0.49793    | 0.49882    |   0.1 | 24.32
Comm    | 0.036988   | 0.17466    | 0.31233    |  32.9 |  8.53
Output  | 0.00031921 | 0.00035316 | 0.00038711 |   0.0 |  0.02
Modify  | 0.0084606  | 0.0086808  | 0.0089009  |   0.2 |  0.42
Other   |            | 0.005397   |            |       |  0.26

Nlocal:           2000 ave        2049 max        1951 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10389 ave       10436 max       10342 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         300836 ave      335987 max      265684 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 601671
Ave neighs/atom = 150.41775
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895      4738.2137    
      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463      4738.2137    
      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881      4738.2137    
      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097      4738.2137    
      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134      4738.2137    
      1300   0.54430333    -6.260995       0             -5.4447442     -1.856351       4738.2137    
      1350   0.55097839    -6.2715909      0             -5.4453299     -1.9014337      4738.2137    
      1400   0.53858139    -6.2526781      0             -5.445008      -1.7965773      4738.2137    
      1450   0.5421844     -6.2574683      0             -5.444395      -1.7901189      4738.2137    
      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
Loop time of 2.06014 on 2 procs for 500 steps with 4000 atoms

Performance: 104847.028 tau/day, 242.701 timesteps/s, 970.806 katom-step/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2169     | 1.3632     | 1.5094     |  12.5 | 66.17
Neigh   | 0.49211    | 0.49613    | 0.50014    |   0.6 | 24.08
Comm    | 0.03623    | 0.18643    | 0.33662    |  34.8 |  9.05
Output  | 0.00030992 | 0.00034406 | 0.00037821 |   0.0 |  0.02
Modify  | 0.0085349  | 0.0086823  | 0.0088298  |   0.2 |  0.42
Other   |            | 0.005411   |            |       |  0.26

Nlocal:           2000 ave        2034 max        1966 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10386 ave       10936 max        9836 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         302958 ave      337188 max      268729 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 605917
Ave neighs/atom = 151.47925
Neighbor list builds = 51
Dangerous builds = 0
run             500
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
      1550   0.53713593    -6.2504069      0             -5.4449044     -1.764709       4738.2137    
      1600   0.54679556    -6.2646482      0             -5.4446599     -1.8115775      4738.2137    
      1650   0.53806577    -6.2519006      0             -5.4450037     -1.7409142      4738.2137    
      1700   0.5347951     -6.2468962      0             -5.4449041     -1.7162331      4738.2137    
      1750   0.53714568    -6.2506577      0             -5.4451406     -1.7340499      4738.2137    
      1800   0.52749839    -6.2358664      0             -5.4448167     -1.6874961      4738.2137    
      1850   0.54585956    -6.2629394      0             -5.4443547     -1.7758764      4738.2137    
      1900   0.53010831    -6.2387561      0             -5.4437925     -1.6381825      4738.2137    
      1950   0.54288557    -6.2583073      0             -5.4441826     -1.7368524      4738.2137    
      2000   0.52765923    -6.2348572      0             -5.4435663     -1.5588839      4738.2137    
Loop time of 2.11629 on 2 procs for 500 steps with 4000 atoms

Performance: 102065.604 tau/day, 236.263 timesteps/s, 945.052 katom-step/s
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2677     | 1.4112     | 1.5546     |  12.1 | 66.68
Neigh   | 0.50555    | 0.50815    | 0.51076    |   0.4 | 24.01
Comm    | 0.036017   | 0.18186    | 0.3277     |  34.2 |  8.59
Output  | 0.00034146 | 0.00036996 | 0.00039846 |   0.0 |  0.02
Modify  | 0.0089519  | 0.0090956  | 0.0092392  |   0.2 |  0.43
Other   |            | 0.005624   |            |       |  0.27

Nlocal:           2000 ave        2031 max        1969 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:          10334 ave       10921 max        9747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         303988 ave      338808 max      269168 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 607976
Ave neighs/atom = 151.994
Neighbor list builds = 51
Dangerous builds = 0

Total wall time: 0:00:08
